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Publicaciones

2014

Accounting for conformational flexibility and torsional anharmonicity in the H + CH3CH2OH hydrogen abstraction reactions: A multi-path variational transition state theory study
R. Meana Pañeda, A. Fernández Ramos

The ON/OFF switching by metal ions of the “Sergeants and Soldiers” chiral amplification effect on helical poly(phenylacetylene)s
J. Bergueiro, F. Freire, E.Wendler, J.M. Seco, E. Quiñoá, R. Riguera

Vinyl Dihydropyrans and Dihydrooxazines: Cyclizations of Catalytic Ruthenium Carbenes Derived from Alkynals and Alkynones
F. Cambeiro, S. López, J.A. Varela, C. Saá

Selective DNA-Binding by Designed Bisbenzamidine-Homeodomain Chimeras
J. Mosquera, J. Rodríguez, M.E. Vázquez, J.L. Mascareñas

Cation π interaction and microhydration effects in complexes formed by pyrrolidinium cation and aromatic species in amino acid side chains
Rodríguez Sanz, A.A., Cabaleiro Lago, E.M., Rodríguez Otero, J

Water interaction with ion pairs from ionic liquids. Computational study and performance assessment of several common functionals
Fong Padrón, C., Cabaleiro Lago, E.M., Rodríguez Otero, J.

Exploring the Water-Binding Pocket of the Type II Dehydroquinase Enzyme in the Structure-Based Design of Inhibitors
B. Blanco, S. Sedes, A. Peón, J.M. Otero, M.J. van Raaij, P. Thompson, A. R. Hawkins, C. González Bello

Basis sets for the evaluation of van der Waals complex interaction energies: Ne–N2 intermolecular potential and microwave spectrum
A. Baranowska-Laczkowska, B. Fernández

Metal-catalyzed uncaging of DNA-binding agents in living cells
M.I. Sánchez, C. Pernas, M.E. Vázquez, J.L. Mascareñas

Self-Sorting of Cyclic Peptide Homodimers into a Heterodimeric Assembly Featuring an Efficient Photoinduced Intramolecular Electron-Transfer Process
G. Aragay, B. Ventura, A. Guerra, I. Pintre, C. Chiorboli, R. García Fandiño, L. Flamigni, J. Granja, P. Ballester